Crystallography Open Database

Information card for entry 4341570

Preview

Coordinates	4341570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C85 H86 Mg N2
Calculated formula	C85 H86 Mg N2
SMILES	[Mg]1(N(C(=CC(=[N]1c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)C)C)c1c(cc(cc1C(c1ccccc1)c1ccccc1)C)C(c1ccccc1)c1ccccc1)C.c1(ccccc1)C.CCCCCC
Title of publication	Mononuclear Three-Coordinate Magnesium Complexes of a Highly Sterically Encumbered β-Diketiminate Ligand.
Authors of publication	Arrowsmith, Merle; Maitland, Brant; Kociok-Köhn, Gabriele; Stasch, Andreas; Jones, Cameron; Hill, Michael S.
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10543 - 10552
a	12.7608 ± 0.0005 Å
b	16.0274 ± 0.0007 Å
c	18.0554 ± 0.0008 Å
α	78.316 ± 0.004°
β	71.938 ± 0.004°
γ	73.385 ± 0.004°
Cell volume	3337.8 ± 0.3 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0665
Residual factor for significantly intense reflections	0.0495
Weighted residual factors for significantly intense reflections	0.1273
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179518 (current)	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/15.	4341570.cif
126720	2014-11-10	cif/ Adding structures of 4341566, 4341567, 4341568, 4341569, 4341570, 4341571, 4341572, 4341573, 4341574 via cif-deposit CGI script.	4341570.cif